2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile

C16H15BrN2OS — CID 82010776

IUPAC2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C16H15BrN2OS/c17-16-10-13-14(5-2-6-15(13)21-16)19-11-3-1-4-12(9-11)20-8-7-18/h1,3-4,9-10,14,19H,2,5-6,8H2
InChIKeySYCOWUPLCRCYNV-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.90
Rot. Bonds4

About 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile

2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile (PubChem CID 82010776) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
PubChem CID82010776
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C16H15BrN2OS/c17-16-10-13-14(5-2-6-15(13)21-16)19-11-3-1-4-12(9-11)20-8-7-18/h1,3-4,9-10,14,19H,2,5-6,8H2
InChIKeySYCOWUPLCRCYNV-UHFFFAOYSA-N
XLogP4.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile with MolForge

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Related Compounds

2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile
CID 43721285
2-bromo-N-(4-propoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010961
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944
2-bromo-N-(3-bromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82858389
2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
CID 65081691
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
CID 82687712
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile (CID 82010776) is 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile is N#CCOc1cccc(NC2CCCc3sc(Br)cc32)c1.
What is the InChIKey of 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile?
The InChIKey is SYCOWUPLCRCYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-16-10-13-14(5-2-6-15(13)21-16)19-11-3-1-4-12(9-11)20-8-7-18/h1,3-4,9-10,14,19H,2,5-6,8H2.
What are the key properties of 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile?
2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile has a molecular weight of 363.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 82010776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).